(2S)-N-[(1S)-1-(2,4-difluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide

C25H24F2N2O4S2 — CID 10289374

About (2S)-N-[(1S)-1-(2,4-difluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide

(2S)-N-[(1S)-1-(2,4-difluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide (PubChem CID 10289374) has the molecular formula C25H24F2N2O4S2 and a molecular weight of 518.61 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(2,4-difluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-(2,4-difluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide
• PubChem CID: 10289374
• Molecular Formula: C25H24F2N2O4S2
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.11
• IUPAC Name: (2S)-N-[(1S)-1-(2,4-difluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide
• SMILES: O=C(N[C@@H](CCO)c1ccc(F)cc1F)[C@@H]1SCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C25H24F2N2O4S2/c26-19-8-11-21(22(27)16-19)23(12-14-30)28-24(31)25-29(13-15-34-25)35(32,33)20-9-6-18(7-10-20)17-4-2-1-3-5-17/h1-11,16,23,25,30H,12-15H2,(H,28,31)/t23-,25-/m0/s1
• InChIKey: WNLKSYORPSMUJP-ZCYQVOJMSA-N
• XLogP: 3.94
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(2,4-difluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(1S)-1-(2,4-difluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide (CID 10289374) is (2S)-N-[(1S)-1-(2,4-difluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(1S)-1-(2,4-difluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(1S)-1-(2,4-difluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide is O=C(N[C@@H](CCO)c1ccc(F)cc1F)[C@@H]1SCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of (2S)-N-[(1S)-1-(2,4-difluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide?

The InChIKey is WNLKSYORPSMUJP-ZCYQVOJMSA-N. The full InChI is InChI=1S/C25H24F2N2O4S2/c26-19-8-11-21(22(27)16-19)23(12-14-30)28-24(31)25-29(13-15-34-25)35(32,33)20-9-6-18(7-10-20)17-4-2-1-3-5-17/h1-11,16,23,25,30H,12-15H2,(H,28,31)/t23-,25-/m0/s1.

What are the key properties of (2S)-N-[(1S)-1-(2,4-difluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide?

(2S)-N-[(1S)-1-(2,4-difluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide has a molecular weight of 518.61 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-(2,4-difluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide is sourced from PubChem (CID 10289374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).